finding of reduced coordinate

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
Rita Maji
Posts: 5
Joined: Thu Mar 30, 2017 2:09 pm

finding of reduced coordinate

Post by Rita Maji » Thu Mar 08, 2018 1:51 pm

Hi,
Can anybody tell me the conversion procedure from xcart to xred .


Thanks,
Rita
Top
NPike
Posts: 34
Joined: Fri Mar 18, 2016 1:15 pm

Re: finding of reduced coordinate

Post by NPike » Mon Apr 09, 2018 10:11 pm

Hello Rita Maji,

The conversion between xcart and xred involves the matrix rprim. See https://docs.abinit.org/variables/basic/#xred for a simple example.

-Nick
Nicholas A. Pike
Research Scientist
Top
Locked

Return to “Ground state”